N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanamide

C27H36N2O4 — CID 45371136

IUPACN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanamide
SMILESC=C(C)COc1ccc2c(C)c(CCC(=O)NCC3CCCN4CCCCC34)c(=O)oc2c1
InChIInChI=1S/C27H36N2O4/c1-18(2)17-32-21-9-10-22-19(3)23(27(31)33-25(22)15-21)11-12-26(30)28-16-20-7-6-14-29-13-5-4-8-24(20)29/h9-10,15,20,24H,1,4-8,11-14,16-17H2,2-3H3,(H,28,30)
InChIKeyUIIWXOVXQAFVKG-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.37
Rot. Bonds8

About N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanamide

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanamide (PubChem CID 45371136) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanamide.

Molecular Properties

Compound NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanamide
PubChem CID45371136
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanamide
SMILESC=C(C)COc1ccc2c(C)c(CCC(=O)NCC3CCCN4CCCCC34)c(=O)oc2c1
InChIInChI=1S/C27H36N2O4/c1-18(2)17-32-21-9-10-22-19(3)23(27(31)33-25(22)15-21)11-12-26(30)28-16-20-7-6-14-29-13-5-4-8-24(20)29/h9-10,15,20,24H,1,4-8,11-14,16-17H2,2-3H3,(H,28,30)
InChIKeyUIIWXOVXQAFVKG-UHFFFAOYSA-N
XLogP4.37
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 71951013
N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 75366457
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 71754271
1-[3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanoyl]piperidine-4-carboxylate
CID 8016248
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 91637612
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 124652638
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 162917797
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 124652635
(2S)-1-[2-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 11920928
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 100850546
4-methyl-7-(2-methylprop-2-enoxy)-3-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]chromen-2-one
CID 52905097
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-methoxypropyl)propanamide
CID 163092493

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanamide?
The IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanamide (CID 45371136) is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanamide.
What is the SMILES notation for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanamide?
The canonical SMILES for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanamide is C=C(C)COc1ccc2c(C)c(CCC(=O)NCC3CCCN4CCCCC34)c(=O)oc2c1.
What is the InChIKey of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanamide?
The InChIKey is UIIWXOVXQAFVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-18(2)17-32-21-9-10-22-19(3)23(27(31)33-25(22)15-21)11-12-26(30)28-16-20-7-6-14-29-13-5-4-8-24(20)29/h9-10,15,20,24H,1,4-8,11-14,16-17H2,2-3H3,(H,28,30).
What are the key properties of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanamide?
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanamide has a molecular weight of 452.60 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]propanamide is sourced from PubChem (CID 45371136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).